Multiwfn forum

Is it possible to get a valence electron density cube from Multiwfn using output from Orca?

I use Gaussian to produce valence electron density cubes for use by Gavezzotti's PIXEL program.

A typical GJF is below for G16W is below.

#######################################.

%nprocshared=  4
#MP2/6-31G** guess=core nosym density=MP2 pop=esp cube=(cards,frozencore)

#hps_2xxx 'P b c a'  fragm   1

0 1
S    0.095673   -1.850555   -0.192184
O   -0.578335   -3.026974    0.268055
O    1.419211   -1.991221   -0.716047
O    0.060886    2.160599    4.074644
N   -0.842085   -1.238984   -1.382957
C    0.128758    1.247642    3.072692
C   -0.841222    0.257627    3.065011
C   -0.838533   -0.701946    2.080861
C    0.141172   -0.679465    1.103616
C    1.100700    0.312314    1.103329
C    1.101477    1.272443    2.095758
C   -0.500670    0.037660   -1.946283
C   -1.357032    1.101201   -1.780318
C   -1.048737    2.322556   -2.348088
C    0.113646    2.484040   -3.051236
C    0.957435    1.423452   -3.216253
C    0.651559    0.181502   -2.680460
H    0.642395    2.828166    3.912882
H   -1.704276   -1.343272   -1.146732
H   -1.613443    0.240017    3.845856
H   -1.609888   -1.482480    2.071284
H    1.863642    0.338147    0.314538
H    1.874005    2.053319    2.107295
H   -2.281745    0.979033   -1.201508
H   -1.739754    3.168322   -2.232117
H    0.366876    3.462343   -3.479903
H    1.890432    1.556801   -3.779655
H    1.320499   -0.675004   -2.841322

c:\clp\doc\dens\hps_2xxxa.den
    0   -4.543032   -5.870974   -6.402253
  110    0.080000    0.000000    0.000000
  144    0.000000    0.080000    0.000000
  166    0.000000    0.000000    0.080000

########################################

I can get Orca to produce total electron density cubes in a format which the PIXEL program can read.
The problem I have is that the results are just not good enough even though the surfaces generated by the Gaussian and Orca cubes appear identical when examined in GaussView6.
The Gaussian cubes are not sensitive to the step size used to generate the cubes or the condensation level used within the PIXEL program. In contrast the Orca cubes give PIXEL results which are dependent on step size and condensation level. It is almost as though the Orca cubes were just not accurate.

My question really is can some wavefunction output from Orca be used to allow Multiwfn to compute better cubes?

I am aware that your manual reccommends that Molden style output from Orca be used with Multiwfn but I amjust not sure if what I am trying to do will work.

Angelo Gavezzotti no longer supports PIXEL it is now hosted on Simon Parsons web site and I asked Simon for help but apart from saying that it would be great if Orca could be made to work and trying the total/valence density switch in PIXEL Simon had no other suggestions.

Sorry to bother you with all this but if Orca could be used with PIXEL it would help those who do not have a Gaussian licence.

I am looking for an alternative to using Gaussian for generating Electron density plots

I have tried using Orca but I find it slow. My question is could Multiwfn be used for this purpose?.

The contents of a typical GJF that runs on G16W in about 5 minutes is below.

%nprocshared=  4
#WB97XD/6-31G** guess=core nosym density=current pop=esp cube=(cards,frozencore)

#hps1xxxx 'P 21 21   fragm   1

0 1
S   -0.098699    1.712985   -0.121795
O   -1.397214    1.777498   -0.715897
O   -0.035934   -2.041169    4.370622
O    0.535630    2.921780    0.324047
N    0.908635    1.069691   -1.241452
C   -0.141390    0.604127    1.238274
C   -1.123933   -0.351303    1.334239
C   -1.105771   -1.263691    2.368986
C   -0.111083   -1.200093    3.315681
C    0.872699   -0.226609    3.226194
C    0.852302    0.666479    2.185811
C    0.511993   -0.059873   -2.024101
C   -0.382817    0.103039   -3.058433
C   -0.718548   -0.958710   -3.846517
C   -0.151233   -2.193327   -3.612225
C    0.749547   -2.360454   -2.590607
C    1.075838   -1.302589   -1.784342
H   -0.662609   -2.570337    4.343220
H    1.686539    1.415568   -1.361253
H   -1.802855   -0.384075    0.698724
H   -1.763707   -1.918781    2.426544
H    1.542365   -0.179145    3.870475
H    1.513725    1.317868    2.121414
H   -0.758231    0.938316   -3.219749
H   -1.329363   -0.850711   -4.539776
H   -0.379660   -2.917756   -4.152321
H    1.137919   -3.192775   -2.443746
H    1.672685   -1.419113   -1.082197

c:\clp\doc\dens\hps1xxxxa.den
    0   -4.760000   -6.279999   -7.080000
  120    0.080000    0.000000    0.000000
  160    0.000000    0.080000    0.000000
  180    0.000000    0.000000    0.080000

Is it possible to get the result of integrating the electron density i.e. the list of basin,  Integral(a.u.), Volume(a.u.^3)
written to a file?

The quick access to MO and NBO Orbital plots is a fantastic feature of Multiwfn.
Would it be possible to have an option to have two color red blue orbitals and could the grid / axes be dropped in Zoomed plots please. I believe that this would make the plots more attractive.